element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_9_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.1211', '1.7197282', '1.9200953', '119.7874', '0.031127296', '0.99744614', '0.74692678', '0.34507853', '0.78535409', '0.69796531', '0.021156438', '0.5721936', '0.73529443', '0.5652744', '0.91739365', '0.9765003', '0.36562971', '0.94249584', '0.78947561', '0.24063363', '0.60867634', '0.66383756'] Parameter values for parameter set 1: ['7.0204', '1.1832517', '0.78116632', '80.437', '0.79016312', '0.94571931', '0.035015111', '0.10649341', '0.98749001', '0.22650415', '0.47760492', '0.036017221', '0.87071745', '0.47399597', '0.25646486', '0.53239051', '0.4925266', '0.45078718', '0.50664205', '0.55435599', '0.077464563', '0.57920073'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.0311273 0.99744614 0.74692678] [0.34507853 0.78535409 0.69796531] [0.52115644 0.0721936 0.73529443] [0.5652744 0.91739365 0.9765003 ] [0.36562971 0.94249584 0.78947561] [0.24063363 0.60867634 0.66383756]] spacegroup = 9 cell = [[5.1211, 0, 0], [0, 8.8069, 0], [-4.8848683936092, 0, 8.5338121479863]] ========================================= Step Time Energy fmax BFGS: 0 14:48:05 -36.985904 0.198654 BFGS: 1 14:48:06 -36.992066 0.195233 BFGS: 2 14:48:06 -37.016917 0.167328 BFGS: 3 14:48:06 -37.019823 0.165964 BFGS: 4 14:48:06 -37.044424 0.149184 BFGS: 5 14:48:06 -37.063574 0.186445 BFGS: 6 14:48:06 -37.081644 0.262652 BFGS: 7 14:48:06 -37.100891 0.313420 BFGS: 8 14:48:06 -37.121728 0.342385 BFGS: 9 14:48:06 -37.143794 0.354824 BFGS: 10 14:48:06 -37.166607 0.354874 BFGS: 11 14:48:06 -37.189708 0.344922 BFGS: 12 14:48:06 -37.212641 0.326362 BFGS: 13 14:48:06 -37.234985 0.300032 BFGS: 14 14:48:06 -37.256346 0.270392 BFGS: 15 14:48:06 -37.276400 0.232841 BFGS: 16 14:48:06 -37.294606 0.181356 BFGS: 17 14:48:06 -37.308860 0.157943 BFGS: 18 14:48:06 -37.317496 0.151651 BFGS: 19 14:48:06 -37.329933 0.159511 BFGS: 20 14:48:06 -37.337587 0.131738 BFGS: 21 14:48:06 -37.343860 0.096149 BFGS: 22 14:48:06 -37.347295 0.095065 BFGS: 23 14:48:06 -37.350061 0.086347 BFGS: 24 14:48:06 -37.352524 0.072019 BFGS: 25 14:48:06 -37.354744 0.062184 BFGS: 26 14:48:06 -37.356261 0.062157 BFGS: 27 14:48:06 -37.357381 0.059124 BFGS: 28 14:48:06 -37.358632 0.058032 BFGS: 29 14:48:06 -37.360125 0.060834 BFGS: 30 14:48:06 -37.361499 0.063661 BFGS: 31 14:48:06 -37.362617 0.062475 BFGS: 32 14:48:06 -37.363860 0.069059 BFGS: 33 14:48:06 -37.365910 0.074919 BFGS: 34 14:48:06 -37.369195 0.105519 BFGS: 35 14:48:06 -37.373080 0.112246 BFGS: 36 14:48:06 -37.376193 0.088906 BFGS: 37 14:48:06 -37.378342 0.080790 BFGS: 38 14:48:06 -37.379644 0.087163 BFGS: 39 14:48:06 -37.380859 0.090371 BFGS: 40 14:48:06 -37.382041 0.091257 BFGS: 41 14:48:06 -37.383487 0.090543 BFGS: 42 14:48:06 -37.385363 0.088412 BFGS: 43 14:48:06 -37.387911 0.084930 BFGS: 44 14:48:06 -37.390766 0.080663 BFGS: 45 14:48:06 -37.393249 0.076054 BFGS: 46 14:48:06 -37.395332 0.085817 BFGS: 47 14:48:06 -37.397940 0.081595 BFGS: 48 14:48:06 -37.401189 0.063327 BFGS: 49 14:48:06 -37.403972 0.061134 BFGS: 50 14:48:06 -37.406201 0.058164 BFGS: 51 14:48:06 -37.407420 0.047959 BFGS: 52 14:48:06 -37.408105 0.036787 BFGS: 53 14:48:07 -37.408856 0.037102 BFGS: 54 14:48:07 -37.409291 0.039595 BFGS: 55 14:48:07 -37.409566 0.043194 BFGS: 56 14:48:07 -37.409771 0.046214 BFGS: 57 14:48:07 -37.410047 0.048884 BFGS: 58 14:48:07 -37.410434 0.049930 BFGS: 59 14:48:07 -37.410952 0.047670 BFGS: 60 14:48:07 -37.411530 0.041859 BFGS: 61 14:48:07 -37.412070 0.034572 BFGS: 62 14:48:07 -37.412483 0.032361 BFGS: 63 14:48:08 -37.412796 0.030946 BFGS: 64 14:48:08 -37.413097 0.034350 BFGS: 65 14:48:08 -37.413507 0.039234 BFGS: 66 14:48:08 -37.414140 0.035403 BFGS: 67 14:48:08 -37.414994 0.034866 BFGS: 68 14:48:08 -37.415885 0.037571 BFGS: 69 14:48:08 -37.416684 0.044205 BFGS: 70 14:48:08 -37.417418 0.051341 BFGS: 71 14:48:08 -37.418153 0.045213 BFGS: 72 14:48:08 -37.418921 0.026199 BFGS: 73 14:48:08 -37.419386 0.011876 BFGS: 74 14:48:08 -37.419510 0.009328 BFGS: 75 14:48:08 -37.419531 0.009051 BFGS: 76 14:48:08 -37.419540 0.008410 BFGS: 77 14:48:08 -37.419555 0.008196 BFGS: 78 14:48:09 -37.419581 0.007944 BFGS: 79 14:48:09 -37.419613 0.009358 BFGS: 80 14:48:09 -37.419660 0.013530 BFGS: 81 14:48:09 -37.419731 0.017430 BFGS: 82 14:48:09 -37.419844 0.020018 BFGS: 83 14:48:09 -37.419994 0.018589 BFGS: 84 14:48:09 -37.420132 0.012513 BFGS: 85 14:48:09 -37.420202 0.011152 BFGS: 86 14:48:09 -37.420227 0.007102 BFGS: 87 14:48:09 -37.420237 0.003175 BFGS: 88 14:48:09 -37.420241 0.001915 BFGS: 89 14:48:10 -37.420242 0.001063 BFGS: 90 14:48:10 -37.420242 0.000716 BFGS: 91 14:48:10 -37.420242 0.000727 BFGS: 92 14:48:10 -37.420242 0.000756 BFGS: 93 14:48:10 -37.420242 0.000771 BFGS: 94 14:48:10 -37.420242 0.000773 BFGS: 95 14:48:10 -37.420242 0.000769 BFGS: 96 14:48:10 -37.420243 0.000752 BFGS: 97 14:48:10 -37.420243 0.000951 BFGS: 98 14:48:10 -37.420244 0.001279 BFGS: 99 14:48:10 -37.420244 0.001306 BFGS: 100 14:48:10 -37.420245 0.000791 BFGS: 101 14:48:10 -37.420246 0.000208 BFGS: 102 14:48:10 -37.420246 0.000014 BFGS: 103 14:48:10 -37.420246 0.000002 BFGS: 104 14:48:10 -37.420246 0.000000 BFGS: 105 14:48:10 -37.420246 0.000000 BFGS: 106 14:48:10 -37.420246 0.000000 BFGS: 107 14:48:10 -37.420246 0.000000 Minimization converged after 107 steps. Maximum force component: 2.6725224921456597e-09 eV/Angstrom Maximum stress component: 5.613674757438634e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.05330088 0.02565194 0.78106641] [0.05330088 0.97434806 0.28106641] [0.55330088 0.52565194 0.78106641] [0.55330088 0.47434806 0.28106641] [0.30043971 0.8051757 0.68331055] [0.30043971 0.1948243 0.18331055] [0.80043971 0.3051757 0.68331055] [0.80043971 0.6948243 0.18331055] [0.48463668 0.08621208 0.7125607 ] [0.48463668 0.91378792 0.2125607 ] [0.98463668 0.58621208 0.7125607 ] [0.98463668 0.41378792 0.2125607 ] [0.62769781 0.92805276 0.97780504] [0.62769781 0.07194724 0.47780504] [0.12769781 0.42805276 0.97780504] [0.12769781 0.57194724 0.47780504] [0.36253064 0.96001154 0.79060767] [0.36253064 0.03998846 0.29060767] [0.86253064 0.46001154 0.79060767] [0.86253064 0.53998846 0.29060767] [0.24029429 0.62235999 0.66464962] [0.24029429 0.37764001 0.16464962] [0.74029429 0.12235999 0.66464962] [0.74029429 0.87764001 0.16464962]] cellpar = Cell([[4.9917914102989815, -1.5037312224372326e-19, -0.0007533198025827914], [-2.8818503771923727e-19, 8.610283197848299, -1.5884507686976401e-18], [-4.762180520042057, -1.5124904039264537e-18, 8.056360260575985]]) forces = [[ 3.66287258e-10 -7.13877665e-10 -5.62775624e-10] [ 3.66287258e-10 7.13877665e-10 -5.62775624e-10] [ 3.66287258e-10 -7.13877665e-10 -5.62775624e-10] [ 3.66287258e-10 7.13877665e-10 -5.62775624e-10] [ 3.39094105e-10 -1.78150891e-09 -1.49855456e-09] [ 3.39094105e-10 1.78150891e-09 -1.49855456e-09] [ 3.39094105e-10 -1.78150891e-09 -1.49855456e-09] [ 3.39094105e-10 1.78150891e-09 -1.49855456e-09] [ 2.67252249e-09 -9.83593077e-10 -4.64202790e-10] [ 2.67252249e-09 9.83593077e-10 -4.64202790e-10] [ 2.67252249e-09 -9.83593077e-10 -4.64202790e-10] [ 2.67252249e-09 9.83593077e-10 -4.64202790e-10] [-2.63018283e-10 -5.71545787e-10 1.33688827e-10] [-2.63018283e-10 5.71545787e-10 1.33688827e-10] [-2.63018283e-10 -5.71545787e-10 1.33688827e-10] [-2.63018283e-10 5.71545787e-10 1.33688827e-10] [-1.19609457e-09 1.90302070e-09 2.90406072e-10] [-1.19609457e-09 -1.90302070e-09 2.90406072e-10] [-1.19609457e-09 1.90302070e-09 2.90406072e-10] [-1.19609457e-09 -1.90302070e-09 2.90406072e-10] [-1.91879119e-09 1.24143760e-09 2.10143863e-09] [-1.91879119e-09 -1.24143760e-09 2.10143863e-09] [-1.91879119e-09 1.24143760e-09 2.10143863e-09] [-1.91879119e-09 -1.24143760e-09 2.10143863e-09]] stress = [ 5.61367476e-11 5.91094244e-12 2.06796701e-11 -1.30909427e-30 -2.50744882e-11 1.84555812e-30] energy per atom = -1.559176898246367 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.20983688 0.94571931 0.96498489] [0.89350659 0.98749001 0.77349585] [0.52239508 0.03601722 0.12928255] [0.52600403 0.25646486 0.46760949] [0.5074734 0.45078718 0.49335795] [0.44564401 0.07746456 0.42079927]] spacegroup = 9 cell = [[7.0204, 0, 0], [0, 8.3069, 0], [0.91108441086996, 0, 5.4078903471011]] ========================================= Step Time Energy fmax BFGS: 0 14:48:20 -35.354210 1.561839 BFGS: 1 14:48:20 -35.638619 1.213949 BFGS: 2 14:48:20 -35.979270 0.308750 BFGS: 3 14:48:20 -36.007147 0.184331 BFGS: 4 14:48:20 -36.013970 0.171094 BFGS: 5 14:48:20 -36.041179 0.099241 BFGS: 6 14:48:20 -36.043588 0.090443 BFGS: 7 14:48:20 -36.046910 0.083310 BFGS: 8 14:48:20 -36.049621 0.082916 BFGS: 9 14:48:20 -36.053731 0.114762 BFGS: 10 14:48:20 -36.057047 0.126484 BFGS: 11 14:48:20 -36.060666 0.107215 BFGS: 12 14:48:21 -36.064740 0.092822 BFGS: 13 14:48:21 -36.068615 0.094970 BFGS: 14 14:48:21 -36.071417 0.082894 BFGS: 15 14:48:21 -36.073596 0.072410 BFGS: 16 14:48:21 -36.075374 0.068783 BFGS: 17 14:48:21 -36.076596 0.068177 BFGS: 18 14:48:21 -36.077465 0.067534 BFGS: 19 14:48:21 -36.078405 0.065980 BFGS: 20 14:48:21 -36.080031 0.077984 BFGS: 21 14:48:21 -36.082715 0.100690 BFGS: 22 14:48:21 -36.086101 0.089972 BFGS: 23 14:48:21 -36.088818 0.066593 BFGS: 24 14:48:21 -36.090498 0.062378 BFGS: 25 14:48:21 -36.091720 0.060095 BFGS: 26 14:48:21 -36.092882 0.054196 BFGS: 27 14:48:21 -36.094084 0.052038 BFGS: 28 14:48:22 -36.095390 0.065427 BFGS: 29 14:48:22 -36.096954 0.063412 BFGS: 30 14:48:22 -36.098661 0.067802 BFGS: 31 14:48:22 -36.099979 0.050962 BFGS: 32 14:48:22 -36.100717 0.047790 BFGS: 33 14:48:22 -36.101280 0.044838 BFGS: 34 14:48:22 -36.102122 0.053359 BFGS: 35 14:48:22 -36.103360 0.062114 BFGS: 36 14:48:22 -36.104634 0.058449 BFGS: 37 14:48:22 -36.105497 0.044297 BFGS: 38 14:48:22 -36.106022 0.040241 BFGS: 39 14:48:22 -36.106546 0.038854 BFGS: 40 14:48:22 -36.107235 0.049626 BFGS: 41 14:48:23 -36.107837 0.040946 BFGS: 42 14:48:23 -36.108206 0.025854 BFGS: 43 14:48:23 -36.108450 0.025722 BFGS: 44 14:48:23 -36.108692 0.028894 BFGS: 45 14:48:23 -36.108903 0.021365 BFGS: 46 14:48:23 -36.109029 0.016502 BFGS: 47 14:48:23 -36.109100 0.016334 BFGS: 48 14:48:23 -36.109178 0.015654 BFGS: 49 14:48:23 -36.109310 0.023244 BFGS: 50 14:48:24 -36.109503 0.027939 BFGS: 51 14:48:24 -36.109711 0.025343 BFGS: 52 14:48:24 -36.109869 0.020967 BFGS: 53 14:48:24 -36.109985 0.017410 BFGS: 54 14:48:24 -36.110103 0.020037 BFGS: 55 14:48:25 -36.110261 0.028503 BFGS: 56 14:48:25 -36.110493 0.032221 BFGS: 57 14:48:25 -36.110821 0.042982 BFGS: 58 14:48:25 -36.111205 0.043506 BFGS: 59 14:48:25 -36.111526 0.030021 BFGS: 60 14:48:25 -36.111698 0.016192 BFGS: 61 14:48:25 -36.111764 0.012136 BFGS: 62 14:48:25 -36.111789 0.012391 BFGS: 63 14:48:25 -36.111805 0.012478 BFGS: 64 14:48:25 -36.111824 0.012468 BFGS: 65 14:48:25 -36.111854 0.012338 BFGS: 66 14:48:26 -36.111900 0.013773 BFGS: 67 14:48:26 -36.111953 0.012013 BFGS: 68 14:48:26 -36.112001 0.014522 BFGS: 69 14:48:26 -36.112046 0.014747 BFGS: 70 14:48:26 -36.112115 0.019947 BFGS: 71 14:48:26 -36.112249 0.028943 BFGS: 72 14:48:26 -36.112481 0.034038 BFGS: 73 14:48:26 -36.112751 0.027068 BFGS: 74 14:48:26 -36.112903 0.012315 BFGS: 75 14:48:26 -36.112936 0.005104 BFGS: 76 14:48:27 -36.112942 0.005275 BFGS: 77 14:48:27 -36.112948 0.005373 BFGS: 78 14:48:27 -36.112960 0.005450 BFGS: 79 14:48:27 -36.112981 0.005656 BFGS: 80 14:48:27 -36.113002 0.005239 BFGS: 81 14:48:27 -36.113015 0.004986 BFGS: 82 14:48:27 -36.113021 0.004747 BFGS: 83 14:48:27 -36.113026 0.004494 BFGS: 84 14:48:27 -36.113031 0.004191 BFGS: 85 14:48:28 -36.113035 0.003990 BFGS: 86 14:48:28 -36.113037 0.003936 BFGS: 87 14:48:28 -36.113038 0.003921 BFGS: 88 14:48:28 -36.113042 0.003863 BFGS: 89 14:48:28 -36.113049 0.003688 BFGS: 90 14:48:28 -36.113065 0.005490 BFGS: 91 14:48:28 -36.113090 0.006056 BFGS: 92 14:48:28 -36.113111 0.003957 BFGS: 93 14:48:28 -36.113118 0.001146 BFGS: 94 14:48:28 -36.113119 0.000091 BFGS: 95 14:48:28 -36.113119 0.000008 BFGS: 96 14:48:28 -36.113119 0.000001 BFGS: 97 14:48:28 -36.113119 0.000000 BFGS: 98 14:48:28 -36.113119 0.000000 BFGS: 99 14:48:29 -36.113119 0.000000 BFGS: 100 14:48:29 -36.113119 0.000000 Minimization converged after 100 steps. Maximum force component: 5.739395655817771e-09 eV/Angstrom Maximum stress component: 6.436550328630794e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.09066736e-01 9.31209603e-01 9.62229661e-01] [2.09066736e-01 6.87903974e-02 4.62229661e-01] [7.09066736e-01 4.31209603e-01 9.62229661e-01] [7.09066736e-01 5.68790397e-01 4.62229661e-01] [9.07910768e-01 9.94868777e-01 7.54019667e-01] [9.07910768e-01 5.13122302e-03 2.54019667e-01] [4.07910768e-01 4.94868777e-01 7.54019667e-01] [4.07910768e-01 5.05131223e-01 2.54019667e-01] [5.09455520e-01 2.98181128e-02 1.46814117e-01] [5.09455520e-01 9.70181887e-01 6.46814117e-01] [9.45552036e-03 5.29818113e-01 1.46814117e-01] [9.45552036e-03 4.70181887e-01 6.46814117e-01] [5.34172834e-01 2.58939761e-01 4.70172730e-01] [5.34172834e-01 7.41060239e-01 9.70172730e-01] [3.41728339e-02 7.58939761e-01 4.70172730e-01] [3.41728339e-02 2.41060239e-01 9.70172730e-01] [5.00084615e-01 4.50720409e-01 4.87483149e-01] [5.00084615e-01 5.49279591e-01 9.87483149e-01] [8.46148653e-05 9.50720409e-01 4.87483149e-01] [8.46148653e-05 4.92795907e-02 9.87483149e-01] [4.44169516e-01 8.09036703e-02 4.28810677e-01] [4.44169516e-01 9.19096330e-01 9.28810677e-01] [9.44169516e-01 5.80903670e-01 4.28810677e-01] [9.44169516e-01 4.19096330e-01 9.28810677e-01]] cellpar = Cell([[6.927574576231777, 7.697869400236662e-19, -0.1510296908270143], [8.633934862653411e-19, 8.137058836690935, -4.203978944860511e-20], [0.7837475311705535, 8.788645282000631e-20, 5.452221776399671]]) forces = [[ 5.71037446e-10 4.83254890e-11 3.04705802e-10] [ 5.71037446e-10 -4.83254890e-11 3.04705802e-10] [ 5.71037446e-10 4.83254890e-11 3.04705802e-10] [ 5.71037446e-10 -4.83254890e-11 3.04705802e-10] [-3.48521171e-09 -1.93250422e-09 -5.67805789e-09] [-3.48521171e-09 1.93250422e-09 -5.67805789e-09] [-3.48521171e-09 -1.93250422e-09 -5.67805789e-09] [-3.48521171e-09 1.93250422e-09 -5.67805789e-09] [-1.33734095e-09 1.22398940e-10 1.78249295e-09] [-1.33734095e-09 -1.22398940e-10 1.78249295e-09] [-1.33734095e-09 1.22398940e-10 1.78249295e-09] [-1.33734095e-09 -1.22398940e-10 1.78249295e-09] [-9.79494596e-10 -9.36462900e-10 -5.11517809e-10] [-9.79494596e-10 9.36462900e-10 -5.11517809e-10] [-9.79494596e-10 -9.36462900e-10 -5.11517809e-10] [-9.79494596e-10 9.36462900e-10 -5.11517809e-10] [ 3.89960165e-09 -9.24961558e-10 5.73939566e-09] [ 3.89960165e-09 9.24961558e-10 5.73939566e-09] [ 3.89960165e-09 -9.24961558e-10 5.73939566e-09] [ 3.89960165e-09 9.24961558e-10 5.73939566e-09] [ 1.33140842e-09 4.20671640e-10 -1.63701843e-09] [ 1.33140842e-09 -4.20671640e-10 -1.63701843e-09] [ 1.33140842e-09 4.20671640e-10 -1.63701843e-09] [ 1.33140842e-09 -4.20671640e-10 -1.63701843e-09]] stress = [-2.41832678e-11 -6.94144324e-12 -1.40369091e-11 1.54824560e-27 -6.43655033e-11 1.71107515e-30] energy per atom = -1.504713306430711 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1